4-phenyl-1-azatricyclo[6.2.2.02,7]dodecan-5-one;hydrochloride

C17H22ClNO — CID 71400890

IUPAC4-phenyl-1-azatricyclo[6.2.2.02,7]dodecan-5-one;hydrochloride
SMILESCl.O=C1CC2C3CCN(CC3)C2CC1c1ccccc1
InChIInChI=1S/C17H21NO.ClH/c19-17-11-14-13-6-8-18(9-7-13)16(14)10-15(17)12-4-2-1-3-5-12;/h1-5,13-16H,6-11H2;1H
InChIKeyFCRMRZRBCAEBDB-UHFFFAOYSA-N
MW291.82 g/mol
LogP3.27
Rot. Bonds1

About 4-phenyl-1-azatricyclo[6.2.2.02,7]dodecan-5-one;hydrochloride

4-phenyl-1-azatricyclo[6.2.2.02,7]dodecan-5-one;hydrochloride (PubChem CID 71400890) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is 4-phenyl-1-azatricyclo[6.2.2.02,7]dodecan-5-one;hydrochloride.

Molecular Properties

Compound Name4-phenyl-1-azatricyclo[6.2.2.02,7]dodecan-5-one;hydrochloride
PubChem CID71400890
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC Name4-phenyl-1-azatricyclo[6.2.2.02,7]dodecan-5-one;hydrochloride
SMILESCl.O=C1CC2C3CCN(CC3)C2CC1c1ccccc1
InChIInChI=1S/C17H21NO.ClH/c19-17-11-14-13-6-8-18(9-7-13)16(14)10-15(17)12-4-2-1-3-5-12;/h1-5,13-16H,6-11H2;1H
InChIKeyFCRMRZRBCAEBDB-UHFFFAOYSA-N
XLogP3.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-azatricyclo[6.2.2.02,7]dodecan-5-one;hydrochloride?
The IUPAC name of 4-phenyl-1-azatricyclo[6.2.2.02,7]dodecan-5-one;hydrochloride (CID 71400890) is 4-phenyl-1-azatricyclo[6.2.2.02,7]dodecan-5-one;hydrochloride.
What is the SMILES notation for 4-phenyl-1-azatricyclo[6.2.2.02,7]dodecan-5-one;hydrochloride?
The canonical SMILES for 4-phenyl-1-azatricyclo[6.2.2.02,7]dodecan-5-one;hydrochloride is Cl.O=C1CC2C3CCN(CC3)C2CC1c1ccccc1.
What is the InChIKey of 4-phenyl-1-azatricyclo[6.2.2.02,7]dodecan-5-one;hydrochloride?
The InChIKey is FCRMRZRBCAEBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO.ClH/c19-17-11-14-13-6-8-18(9-7-13)16(14)10-15(17)12-4-2-1-3-5-12;/h1-5,13-16H,6-11H2;1H.
What are the key properties of 4-phenyl-1-azatricyclo[6.2.2.02,7]dodecan-5-one;hydrochloride?
4-phenyl-1-azatricyclo[6.2.2.02,7]dodecan-5-one;hydrochloride has a molecular weight of 291.82 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-azatricyclo[6.2.2.02,7]dodecan-5-one;hydrochloride is sourced from PubChem (CID 71400890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).